thermal conductivity

hello dear
i want to simulate thermal conductivity of water cu in a cubic by Green kubo equation.are the walls important in this subject?i mean should i compute interactions between atoms and walls?the walls are virtual and system has been simulated by vmd(data file)

You should ask your adviser whether simulating walls is important/necessary/valid in your particular simulation scheme.

Respectfully,
Mohammad Athar
email: [email protected]